MMsINC Database Search


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MMsINC code: MMs02445307

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(C(=O)C\C(=C\c1ccccc1)\C)CC

InChI:

InChI=1/C13H16O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8038 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.12541	SlogP: 3.0431	Reactive groups: 1

Topological Properties
Globularity: 0.0697338	Sterimol/B1: 2.92852	Sterimol/B2: 3.19306	Sterimol/B3: 4.09197
Sterimol/B4: 6.6822	Sterimol/L: 12.7241

Surface and Volume Properties
Accessible surface: 446.092	Positive charged surface: 286.797	Negative charged surface: 159.294	Volume: 217.5
Hydrophobic surface: 394.023	Hydrophilic surface: 52.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.